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Showing Compound Butyl butyryllactate (FDB016132)

Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2015-07-20 23:25:51 UTC
Primary IDFDB016132
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl butyryllactate
DescriptionButyl butyryllactate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl butyryllactate.
CAS Number7492-70-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Butyl butyryllactic acidGenerator
2-Butoxy-1-methyl-2-oxoethyl butanoateHMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ciHMDB
2-Butoxy-1-methyl-2-oxoethyl butyrateHMDB
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl esterHMDB
Butyl butyrolactateHMDB
Butyl butyryl lactateHMDB
Butyl O-butyryllactateHMDB
Butylbutyryl lactateHMDB
Butyric acid, ester with butyl lactateHMDB
FEMA 2190HMDB
Lactic acid, butyl ester, butyrateHMDB
N-Butyl N-butyryl lactateHMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9CIdb_source
Butyl o-butyryllactatebiospider
N-butyl n-butyryl lactatebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.26 g/LALOGPS
logP2.85ALOGPS
logP2.58ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.86 m³·mol⁻¹ChemAxon
Polarizability23.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O4
IUPAC name1-butoxy-1-oxopropan-2-yl butanoate
InChI IdentifierInChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
InChI KeyNORZZKKLCYMBBF-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)C(C)OC(=O)CCC
Average Molecular Weight216.2741
Monoisotopic Molecular Weight216.136159128
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.09%; H 9.32%; O 29.59%DFC
Melting PointNot Available
Boiling PointBp2 90°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.97DFC
Refractive Indexn20D 1.4215DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl butyryllactate, non-derivatized, GC-MS Spectrumsplash10-00dl-9100000000-ccd0755d36efe65fbd6dSpectrum
GC-MSButyl butyryllactate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-2c1d76adf09dcd7c622aSpectrum
GC-MSButyl butyryllactate, non-derivatized, GC-MS Spectrumsplash10-00dl-9100000000-ccd0755d36efe65fbd6dSpectrum
GC-MSButyl butyryllactate, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-2c1d76adf09dcd7c622aSpectrum
Predicted GC-MSButyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-8900000000-26e0027dcd73963b2886Spectrum
Predicted GC-MSButyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01dj-9740000000-f9ba389b3c33e05b96f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9200000000-a4e416cd09bca1f5fbf9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-7912193c9392d31699c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-7940000000-0a0d35df507fb91c069bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avv-9700000000-1a3ed1a4b73bbf8ea613Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ri-9000000000-5c5a949dc434d29a187bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9560000000-9beddfd3e398b9645662Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-2e9a58a49ae7a26c117eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-631f2eb3fae22dfb276bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ar0-9510000000-8fe0d3679101ca0e468eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9200000000-d6c71a1cdedab21fbe58Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-3cb2c54b2bf00ebf694aSpectrum
NMRNot Available
ChemSpider ID22539
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24114
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37137
CRC / DFC (Dictionary of Food Compounds) IDKOO07-W:KOO07-W
EAFUS ID402
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007441
SuperScent ID24114
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
butter
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cheese
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttermilk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference